Information card for entry 2019174

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[triaqua(isobutyrato-κ<i>O</i>)magnesium(II)]-μ-isobutyrato-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
• Formula: C8 H22 Mg O8
• Calculated formula: C8 H22 Mg O8
• SMILES: [Mg](OC(=O)C(C)C)([OH2])([OH2])([OH2])(OC(=O)C(C)C)[O]=C(C(C)C)O[Mg](OC(=O)C(C)C)([OH2])([OH2])[OH2].O.O
• Title of publication: <!?tlsb=-0.06pt>Zigzag polymer chains in <i>catena</i>-poly[[[triaqua(isobutyrato-κ<i>O</i>)magnesium(II)]-μ-isobutyrato-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
• Authors of publication: Malaestean, Iurie L.; Schmitz, Sebastian; Ellern, Arkady; Kögerler, Paul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1144 - 1146
• a: 13.808 ± 0.004 Å
• b: 10.704 ± 0.003 Å
• c: 9.183 ± 0.002 Å
• α: 90°
• β: 90.241 ± 0.004°
• γ: 90°
• Cell volume: 1357.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No